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MMsINC code: MMs01880071

Type: Neutral
Formula: C₁₆H₁₂O₆

SMILES:

O1c2c(cccc2C)C(=O)c2c1cc(OCC(O)=O)cc2O

InChI:

InChI=1/C16H12O6/c1-8-3-2-4-10-15(20)14-11(17)5-9(21-7-13(18)19)6-12(14)22-16(8)10/h2-6,17H,7H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5388 kcal/mol

Physical Properties
Molecular Weight: 300.266 g/mol	logS: -3.85138	SlogP: 2.50072	Reactive groups: 0

Topological Properties
Globularity: 0.010652	Sterimol/B1: 1.969	Sterimol/B2: 2.39648	Sterimol/B3: 2.48767
Sterimol/B4: 7.64182	Sterimol/L: 16.5153

Surface and Volume Properties
Accessible surface: 510.77	Positive charged surface: 303.798	Negative charged surface: 206.972	Volume: 260.375
Hydrophobic surface: 324.489	Hydrophilic surface: 186.281

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01880072
IBS-ZINC04089404